Information card for entry 2014637

Structure parameters

• Chemical name: 7-carboxy-8-hydroxy-2-methylquinolinium chloride monohydrate
• Formula: C11 H12 Cl N O4
• Calculated formula: C11 H12 Cl N O4
• SMILES: c1(ccc2ccc(c(c2[nH+]1)O)C(=O)O)C.[Cl-].O
• Title of publication: 7-Carboxylato-8-hydroxy-2-methylquinolinium monohydrate and 7-carboxy-8-hydroxy-2-methylquinolinium chloride monohydrate at 100K
• Authors of publication: Firley, Delphine; Fraisse, Bernard; Zouhiri, Fatima; Spasojević-de Biré, Anne; Desmaële, Didier; d'Angelo, Jean; Ghermani, Nour Eddine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o154 - o157
• a: 7.1089 ± 0.0004 Å
• b: 9.4102 ± 0.0005 Å
• c: 9.623 ± 0.0005 Å
• α: 96.719 ± 0.001°
• β: 110.184 ± 0.001°
• γ: 107.941 ± 0.001°
• Cell volume: 556.57 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes